2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide

C19H20BrF3N2OS — CID 45135860

IUPAC2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide
SMILESBr.O=C(CN(C1=NCCCCC1)c1cccc(C(F)(F)F)c1)c1cccs1
InChIInChI=1S/C19H19F3N2OS.BrH/c20-19(21,22)14-6-4-7-15(12-14)24(18-9-2-1-3-10-23-18)13-16(25)17-8-5-11-26-17;/h4-8,11-12H,1-3,9-10,13H2;1H
InChIKeyWNAPXTVWSMWGFT-UHFFFAOYSA-N
MW461.35 g/mol
LogP6.01
Rot. Bonds4

About 2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide

2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide (PubChem CID 45135860) has the molecular formula C19H20BrF3N2OS and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide.

Molecular Properties

Compound Name2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide
PubChem CID45135860
Molecular FormulaC19H20BrF3N2OS
Molecular Weight461.35 g/mol
Exact Mass460.04
IUPAC Name2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide
SMILESBr.O=C(CN(C1=NCCCCC1)c1cccc(C(F)(F)F)c1)c1cccs1
InChIInChI=1S/C19H19F3N2OS.BrH/c20-19(21,22)14-6-4-7-15(12-14)24(18-9-2-1-3-10-23-18)13-16(25)17-8-5-11-26-17;/h4-8,11-12H,1-3,9-10,13H2;1H
InChIKeyWNAPXTVWSMWGFT-UHFFFAOYSA-N
XLogP6.01
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.35
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135968
1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135944
1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135947
1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone
CID 4751424
4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 18168670
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 16524116
N'-[3-(trifluoromethyl)benzoyl]thiophene-2-carbohydrazide
CID 7979324
N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44547682
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
2-[N-(2-aminoethyl)-3-(trifluoromethyl)anilino]acetic acid
CID 117013527
N-[3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]thiophene-2-carboxamide
CID 56538607
2-(thiophene-2-carbonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39948631

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide?
The IUPAC name of 2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide (CID 45135860) is 2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide.
What is the SMILES notation for 2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide?
The canonical SMILES for 2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide is Br.O=C(CN(C1=NCCCCC1)c1cccc(C(F)(F)F)c1)c1cccs1.
What is the InChIKey of 2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide?
The InChIKey is WNAPXTVWSMWGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2OS.BrH/c20-19(21,22)14-6-4-7-15(12-14)24(18-9-2-1-3-10-23-18)13-16(25)17-8-5-11-26-17;/h4-8,11-12H,1-3,9-10,13H2;1H.
What are the key properties of 2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide?
2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide has a molecular weight of 461.35 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide is sourced from PubChem (CID 45135860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).